pefurazoate_CONF45_gas

Title:	pefurazoate_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211186
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF45_gas
O	0.004093	-1.161174	0.197488
O	-3.602341	0.336841	0.081744
O	-1.485303	-1.144713	1.869030
O	0.275561	1.245395	-2.192092
N	-0.437915	1.561247	-0.047309
N	1.847897	1.416386	-0.571401
N	3.687730	2.086877	0.446614
C	-0.336383	0.903497	1.258340
C	-1.129574	1.610554	2.350001
C	-1.788186	1.821303	-0.545912
C	-0.706813	-0.580339	1.155002
C	0.509152	1.373990	-1.018063
C	-0.721229	3.063994	2.534938
C	-2.617309	0.609915	-0.802278
C	-0.232848	-2.549035	-0.059787
C	0.794803	-3.018680	-1.064524
C	-2.596987	-0.338647	-1.771705
C	2.241366	-2.912782	-0.571965
C	2.894097	0.769715	-1.186802
C	2.400828	2.211523	0.397922
C	-3.637692	-1.257999	-1.451749
C	-4.206678	-0.794101	-0.314530
C	4.008956	1.181766	-0.530309
C	2.482532	-3.677209	0.690106
C	2.858781	-3.136299	1.841391
H	0.713143	0.918206	1.560801
H	-2.202032	1.527090	2.170181
H	-0.955975	1.064517	3.278098
H	-1.693923	2.401916	-1.461067
H	-2.298086	2.461445	0.174590
H	-0.875373	3.660258	1.634605
H	-1.301901	3.524380	3.333340
H	0.330598	3.152017	2.812627
H	-1.246423	-2.669698	-0.449110
H	-0.158605	-3.113823	0.871852
H	0.682280	-2.460292	-1.997635
H	0.561541	-4.061051	-1.301552
H	-1.917595	-0.371096	-2.606734
H	2.514309	-1.866123	-0.425219
H	2.898295	-3.295469	-1.359238
H	2.743782	0.097725	-2.012913
H	1.806554	2.882332	0.998709
H	-3.925435	-2.140090	-1.999149
H	-5.017080	-1.149196	0.299469
H	5.028883	0.881983	-0.708648
H	2.319345	-4.751205	0.641421
H	3.017742	-3.735779	2.727346
H	3.034584	-2.071387	1.936438

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C15	1.431255
O1	C11	1.326495
O2	C14	1.351426
O2	C22	1.342120
O3	C11	1.197665
O4	C12	1.203929
N5	C8	1.465491
N5	C10	1.462691
N5	C12	1.369074
N6	C12	1.411929
N6	C19	1.375295
N6	C20	1.370242
N7	C23	1.369960
N7	C20	1.293841
C8	C11	1.532862
C8	C9	1.523419
C8	H26	1.092339
C9	C13	1.520998
C9	H28	1.090714
C9	H27	1.090627
C10	C14	1.490178
C10	H30	1.090368
C10	H29	1.087890
C13	H33	1.091421
C13	H31	1.090821
C13	H32	1.089303
C14	C17	1.356456
C15	C16	1.511995
C15	H34	1.092459
C15	H35	1.091993
C16	C18	1.531788
C16	H37	1.094135
C16	H36	1.093231
C17	C21	1.425008
C17	H38	1.076986
C18	C24	1.495103
C18	H40	1.094442
C18	H39	1.091571
C19	C23	1.357822
C19	H41	1.075465
C20	H42	1.078931
C21	C22	1.353593
C21	H43	1.077278
C22	H44	1.076958
C23	H45	1.077927
C24	C25	1.326501
C24	H46	1.087413
C25	H48	1.083503
C25	H47	1.081462

Total SCF energy

	Value	Units
Total Energy	-1164.99777042	Eh
Nuclear Repulsion	2414.18074828	Eh
Electronic Energy	-3579.17851870	Eh
One Electron Energy	-6384.70519530	Eh
Two Electron Energy	2805.52667660	Eh
Potential Energy	-2325.08290812	Eh
Kinetic Energy	1160.08513770	Eh
Virial Ratio	2.00423472
Dispersion correction	-0.030620411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.69095	-4.49216	-0.80120
y	-8.12503	7.53037	-0.59466
z	6.61150	-6.69599	-0.08449
μ [Debye]			2.54521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99777042	Eh
Final Single Point Energy	-1165.02839083
Nuclear Repulsion	2414.18074828	Eh
Dispersion correction	-0.030620411	Eh

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